CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191735 (2534073)

Formula C₃₇H₅₄N₂O₅

MW 606.84

InChIKey BRNKRSZVYKBJSR-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 98

Number_Heavy_Atoms 44

Number_Rings 6

Number_Bonds 103

Rotat_Bonds 9

Unbranched_Chain 4

Chiral_Centers 11

ONatoms 7

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 2

XLogP3 0

XLogP 5.92

logP 6.8248

PSA 90.65

MR 173.453

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -197.87537

PM7_Total_Energy_ev -7122.44025

PM7_Electronic_Energy_ev -89143.59462

PM7_Dipole_Debye 7.93128

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.155

PM7_LUMO_Energy_ev 0.765

PM7_COSMO_Area_square_ang 556.87

PM7_COSMO_Volue_cubic_ang 785.9

PM7_Electron_Affinity_ev -0.765

PM7_Ionization_Energy_ev 9.155

PM7_Energy_Gap_ev 9.92

PM7_Global_Hardness_ev 4.96

PM7_Global_Softness_ev 0.20161290322580644

PM7_Chemical_Potential_ev -4.195

PM7_Electronigativity_ev 4.195

PM7_Back_Donation_Energy_ev -1.24

PM7_Electrophilicity_ev 1.7739944556451612

OPENEYE_Name 3-(2-methylimidazol-1-yl)propyl (1~{R},2~{R},5~{S},8~{R},9~{R},10~{R},12~{R},16~{R},17~{S},18~{S},21~{S})-16-hydroxy-8,18-diisopropenyl-1,2,17-trimethyl-14-oxo-13-oxapentacyclo[10.8.1.0^{2,10}.0^{5,9}.0^{17,21}]henicosane-5-carboxylate

SMILES c1cn(c(n1)C)CCCOC(=O)C23CCC(C2C4CC5C6C(C4(CC3)C)(CCC(C6(C(CC(=O)O5)O)C)C(=C)C)C)C(=C)C

Canonical_SMILES O=C1O[C@@H]2C[C@H]3[C@@]([C@]4([C@H]2[C@]([C@@H](C1)O)(C)[C@@H](CC4)C(=C)C)C)(C)CC[C@@]1([C@@H]3[C@@H](CC1)C(=C)C)C(=O)OCCCn1ccnc1C

InChI 1/C37H54N2O5/c1-22(2)25-10-13-37(33(42)43-19-9-17-39-18-16-38-24(39)5)15-14-34(6)27(31(25)37)20-28-32-35(34,7)12-11-26(23(3)4)36(32,8)29(40)21-30(41)44-28/h16,18,25-29,31-32,40H,1,3,9-15,17,19-21H2,2,4-8H3

InChI_3D 1S/C37H54N2O5/c1-22(2)25-10-13-37(33(42)43-19-9-17-39-18-16-38-24(39)5)15-14-34(6)27(31(25)37)20-28-32-35(34,7)12-11-26(23(3)4)36(32,8)29(40)21-30(41)44-28/h16,18,25-29,31-32,40H,1,3,9-15,17,19-21H2,2,4-8H3/t25-,26-,27+,28+,29+,31+,32-,34+,35+,36+,37-/m0/s1

AuxInfo 1/0/N:5,30,6,31,29,32,33,34,35,11,12,15,13,16,14,1,36,2,37,17,10,7,8,3,18,19,20,23,24,4,21,22,9,26,27,28,25,38,39,43,40,41,44,42/rA:98cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;d5;d6;;s4;;;s11;;s12;s14;;s7s11;s8s12;s17;s18s20;;s17s22;s10;s9s13s14s21;s16s20;s15s22s26;s19s22s24;s3;s7;s8;s26;s27;s28;;s35;s35;s1d3;s2s3s36;d4;d9;s4s23;s24;s9s37;s1;s2;s5;s5;s6;s6;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s21;s22;s23;s24;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s36;s36;s37;s37;s43;/rC:;-.3065,.9519,0;1.3131,.9519,0;2.788,13.3701,0;-2.1364,9.865,0;7.5823,10.4715,0;-1.3283,10.454,0;7.1425,11.3696,0;1.3587,6.7939,0;3.7717,13.5502,0;-.2272,8.8779,0;5.5027,10.4947,0;.4431,8.1358,0;2.2702,8.1386,0;4.6945,9.9056,0;3.0783,8.7276,0;1.952,11.1217,0;.2715,9.7447,0;5.3966,11.489,0;2.0581,10.1273,0;1.25,9.5383,0;3.6743,11.3053,0;2.7602,11.7107,0;4.5258,12.8934,0;1.356,8.5439,0;2.9723,9.722,0;3.7804,10.311,0;4.4824,11.8944,0;2.2646,1.2597,0;-1.4343,11.4484,0;7.7005,12.1995,0;2.1641,9.1329,0;3.966,8.5708,0;4.5885,10.9,0;.4965,4.2926,0;.498,3.2926,0;.495,5.2926,0;1.0014,0,0;.5007,1.5426,0;2.199,14.1783,0;2.2255,6.2952,0;2.3155,12.4888,0;5.3527,14.4357,0;.4934,6.2926,0;-.2944,-.4041,0;-.7821,1.1062,0;-2.5935,10.0677,0;-2.0834,9.3678,0;8.0811,10.4374,0;7.3033,10.0566,0;3.5745,14.0097,0;4.1758,13.8447,0;-.5612,8.5058,0;-.6321,9.1712,0;5.9831,10.6332,0;5.7225,10.0456,0;.6938,7.7032,0;.039,7.8413,0;2.6304,7.7918,0;1.9912,7.7236,0;5.0547,9.5589,0;4.4156,9.4907,0;3.5587,8.8662,0;3.2982,8.2785,0;1.4716,10.9831,0;1.7322,11.5707,0;.4253,10.2205,0;5.5168,11.9744,0;2.4621,10.4218,0;1.1453,10.0272,0;3.2703,11.0108,0;3.1411,12.0346,0;5.008,12.7611,0;2.1107,1.7354,0;2.4184,.7839,0;2.7403,1.4135,0;-.9372,11.5014,0;-1.9315,11.3954,0;-1.4874,11.9456,0;7.2855,12.4785,0;8.1154,11.9205,0;7.9794,12.6145,0;1.8696,9.537,0;2.4587,8.7289,0;1.7601,8.8384,0;4.4631,8.6239,0;3.4688,8.5178,0;4.019,8.0737,0;5.0857,10.953,0;4.0913,10.847,0;4.6415,10.4028,0;.9965,4.2934,0;-.0035,4.2918,0;.998,3.2934,0;-.002,3.2918,0;.995,5.2934,0;-.005,5.2918,0;5.8524,14.4515,0;

Duplicates CHEMBL5191735

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191735.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191735.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191735.sdf

Formula	C₃₇H₅₄N₂O₅
MW	606.84
InChIKey	BRNKRSZVYKBJSR-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	98
Number_Heavy_Atoms	44
Number_Rings	6
Number_Bonds	103
Rotat_Bonds	9
Unbranched_Chain	4
Chiral_Centers	11
ONatoms	7
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	2
XLogP3	0
XLogP	5.92
logP	6.8248
PSA	90.65
MR	173.453
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-197.87537
PM7_Total_Energy_ev	-7122.44025
PM7_Electronic_Energy_ev	-89143.59462
PM7_Dipole_Debye	7.93128
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.155
PM7_LUMO_Energy_ev	0.765
PM7_COSMO_Area_square_ang	556.87
PM7_COSMO_Volue_cubic_ang	785.9
PM7_Electron_Affinity_ev	-0.765
PM7_Ionization_Energy_ev	9.155
PM7_Energy_Gap_ev	9.92
PM7_Global_Hardness_ev	4.96
PM7_Global_Softness_ev	0.20161290322580644
PM7_Chemical_Potential_ev	-4.195
PM7_Electronigativity_ev	4.195
PM7_Back_Donation_Energy_ev	-1.24
PM7_Electrophilicity_ev	1.7739944556451612
OPENEYE_Name	3-(2-methylimidazol-1-yl)propyl (1~{R},2~{R},5~{S},8~{R},9~{R},10~{R},12~{R},16~{R},17~{S},18~{S},21~{S})-16-hydroxy-8,18-diisopropenyl-1,2,17-trimethyl-14-oxo-13-oxapentacyclo[10.8.1.0^{2,10}.0^{5,9}.0^{17,21}]henicosane-5-carboxylate
SMILES	c1cn(c(n1)C)CCCOC(=O)C23CCC(C2C4CC5C6C(C4(CC3)C)(CCC(C6(C(CC(=O)O5)O)C)C(=C)C)C)C(=C)C
Canonical_SMILES	O=C1O[C@@H]2C[C@H]3[C@@]([C@]4([C@H]2[C@]([C@@H](C1)O)(C)[C@@H](CC4)C(=C)C)C)(C)CC[C@@]1([C@@H]3[C@@H](CC1)C(=C)C)C(=O)OCCCn1ccnc1C
InChI	1/C37H54N2O5/c1-22(2)25-10-13-37(33(42)43-19-9-17-39-18-16-38-24(39)5)15-14-34(6)27(31(25)37)20-28-32-35(34,7)12-11-26(23(3)4)36(32,8)29(40)21-30(41)44-28/h16,18,25-29,31-32,40H,1,3,9-15,17,19-21H2,2,4-8H3
InChI_3D	1S/C37H54N2O5/c1-22(2)25-10-13-37(33(42)43-19-9-17-39-18-16-38-24(39)5)15-14-34(6)27(31(25)37)20-28-32-35(34,7)12-11-26(23(3)4)36(32,8)29(40)21-30(41)44-28/h16,18,25-29,31-32,40H,1,3,9-15,17,19-21H2,2,4-8H3/t25-,26-,27+,28+,29+,31+,32-,34+,35+,36+,37-/m0/s1
AuxInfo	1/0/N:5,30,6,31,29,32,33,34,35,11,12,15,13,16,14,1,36,2,37,17,10,7,8,3,18,19,20,23,24,4,21,22,9,26,27,28,25,38,39,43,40,41,44,42/rA:98cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;d5;d6;;s4;;;s11;;s12;s14;;s7s11;s8s12;s17;s18s20;;s17s22;s10;s9s13s14s21;s16s20;s15s22s26;s19s22s24;s3;s7;s8;s26;s27;s28;;s35;s35;s1d3;s2s3s36;d4;d9;s4s23;s24;s9s37;s1;s2;s5;s5;s6;s6;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s21;s22;s23;s24;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s36;s36;s37;s37;s43;/rC:;-.3065,.9519,0;1.3131,.9519,0;2.788,13.3701,0;-2.1364,9.865,0;7.5823,10.4715,0;-1.3283,10.454,0;7.1425,11.3696,0;1.3587,6.7939,0;3.7717,13.5502,0;-.2272,8.8779,0;5.5027,10.4947,0;.4431,8.1358,0;2.2702,8.1386,0;4.6945,9.9056,0;3.0783,8.7276,0;1.952,11.1217,0;.2715,9.7447,0;5.3966,11.489,0;2.0581,10.1273,0;1.25,9.5383,0;3.6743,11.3053,0;2.7602,11.7107,0;4.5258,12.8934,0;1.356,8.5439,0;2.9723,9.722,0;3.7804,10.311,0;4.4824,11.8944,0;2.2646,1.2597,0;-1.4343,11.4484,0;7.7005,12.1995,0;2.1641,9.1329,0;3.966,8.5708,0;4.5885,10.9,0;.4965,4.2926,0;.498,3.2926,0;.495,5.2926,0;1.0014,0,0;.5007,1.5426,0;2.199,14.1783,0;2.2255,6.2952,0;2.3155,12.4888,0;5.3527,14.4357,0;.4934,6.2926,0;-.2944,-.4041,0;-.7821,1.1062,0;-2.5935,10.0677,0;-2.0834,9.3678,0;8.0811,10.4374,0;7.3033,10.0566,0;3.5745,14.0097,0;4.1758,13.8447,0;-.5612,8.5058,0;-.6321,9.1712,0;5.9831,10.6332,0;5.7225,10.0456,0;.6938,7.7032,0;.039,7.8413,0;2.6304,7.7918,0;1.9912,7.7236,0;5.0547,9.5589,0;4.4156,9.4907,0;3.5587,8.8662,0;3.2982,8.2785,0;1.4716,10.9831,0;1.7322,11.5707,0;.4253,10.2205,0;5.5168,11.9744,0;2.4621,10.4218,0;1.1453,10.0272,0;3.2703,11.0108,0;3.1411,12.0346,0;5.008,12.7611,0;2.1107,1.7354,0;2.4184,.7839,0;2.7403,1.4135,0;-.9372,11.5014,0;-1.9315,11.3954,0;-1.4874,11.9456,0;7.2855,12.4785,0;8.1154,11.9205,0;7.9794,12.6145,0;1.8696,9.537,0;2.4587,8.7289,0;1.7601,8.8384,0;4.4631,8.6239,0;3.4688,8.5178,0;4.019,8.0737,0;5.0857,10.953,0;4.0913,10.847,0;4.6415,10.4028,0;.9965,4.2934,0;-.0035,4.2918,0;.998,3.2934,0;-.002,3.2918,0;.995,5.2934,0;-.005,5.2918,0;5.8524,14.4515,0;
Duplicates	CHEMBL5191735
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191735.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191735.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191735.sdf